Materials id 15339 / Sr3As4 / Fdd2 (43)

Phonon band structure

../../_images/mp-15339-band.png

Phonon DOS

../../_images/mp-15339-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-15339-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [    14.7317495500000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    17.7453405699999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     5.9381861799999998 ] # c
points:
- symbol: As # 1
  coordinates: [  0.1639224900000000,  0.2525644100000000,  0.4974227900000000 ]
  mass: 74.921600
- symbol: As # 2
  coordinates: [  0.3360775100000000,  0.2474355900000000,  0.4974227900000000 ]
  mass: 74.921600
- symbol: As # 3
  coordinates: [  0.0860775100000000,  0.0025644100000000,  0.2474227900000000 ]
  mass: 74.921600
- symbol: As # 4
  coordinates: [  0.4139224900000000,  0.4974355900000000,  0.2474227900000000 ]
  mass: 74.921600
- symbol: As # 5
  coordinates: [  0.4153744800000000,  0.3302615600000000,  0.7678637300000000 ]
  mass: 74.921600
- symbol: As # 6
  coordinates: [  0.0846255200000000,  0.1697384400000000,  0.7678637300000000 ]
  mass: 74.921600
- symbol: As # 7
  coordinates: [  0.1653744800000000,  0.4197384400000000,  0.0178637300000000 ]
  mass: 74.921600
- symbol: As # 8
  coordinates: [  0.3346255200000000,  0.0802615600000000,  0.0178637300000000 ]
  mass: 74.921600
- symbol: As # 9
  coordinates: [  0.1639224900000000,  0.7525644100000000,  0.9974227900000000 ]
  mass: 74.921600
- symbol: As # 10
  coordinates: [  0.3360775100000000,  0.7474355900000000,  0.9974227900000000 ]
  mass: 74.921600
- symbol: As # 11
  coordinates: [  0.0860775100000000,  0.5025644100000000,  0.7474227900000000 ]
  mass: 74.921600
- symbol: As # 12
  coordinates: [  0.4139224900000000,  0.9974355900000000,  0.7474227900000000 ]
  mass: 74.921600
- symbol: As # 13
  coordinates: [  0.4153744800000000,  0.8302615600000000,  0.2678637300000000 ]
  mass: 74.921600
- symbol: As # 14
  coordinates: [  0.0846255200000000,  0.6697384400000000,  0.2678637300000000 ]
  mass: 74.921600
- symbol: As # 15
  coordinates: [  0.1653744800000000,  0.9197384400000000,  0.5178637300000000 ]
  mass: 74.921600
- symbol: As # 16
  coordinates: [  0.3346255200000000,  0.5802615600000000,  0.5178637300000000 ]
  mass: 74.921600
- symbol: As # 17
  coordinates: [  0.6639224900000000,  0.2525644100000000,  0.9974227900000000 ]
  mass: 74.921600
- symbol: As # 18
  coordinates: [  0.8360775100000000,  0.2474355900000000,  0.9974227900000000 ]
  mass: 74.921600
- symbol: As # 19
  coordinates: [  0.5860775100000000,  0.0025644100000000,  0.7474227900000000 ]
  mass: 74.921600
- symbol: As # 20
  coordinates: [  0.9139224900000000,  0.4974355900000000,  0.7474227900000000 ]
  mass: 74.921600
- symbol: As # 21
  coordinates: [  0.9153744800000000,  0.3302615600000000,  0.2678637300000000 ]
  mass: 74.921600
- symbol: As # 22
  coordinates: [  0.5846255200000000,  0.1697384400000000,  0.2678637300000000 ]
  mass: 74.921600
- symbol: As # 23
  coordinates: [  0.6653744800000000,  0.4197384400000000,  0.5178637300000000 ]
  mass: 74.921600
- symbol: As # 24
  coordinates: [  0.8346255200000000,  0.0802615600000000,  0.5178637300000000 ]
  mass: 74.921600
- symbol: As # 25
  coordinates: [  0.6639224900000000,  0.7525644100000000,  0.4974227900000000 ]
  mass: 74.921600
- symbol: As # 26
  coordinates: [  0.8360775100000000,  0.7474355900000000,  0.4974227900000000 ]
  mass: 74.921600
- symbol: As # 27
  coordinates: [  0.5860775100000000,  0.5025644100000000,  0.2474227900000000 ]
  mass: 74.921600
- symbol: As # 28
  coordinates: [  0.9139224900000000,  0.9974355900000000,  0.2474227900000000 ]
  mass: 74.921600
- symbol: As # 29
  coordinates: [  0.9153744800000000,  0.8302615600000000,  0.7678637300000000 ]
  mass: 74.921600
- symbol: As # 30
  coordinates: [  0.5846255200000000,  0.6697384400000000,  0.7678637300000000 ]
  mass: 74.921600
- symbol: As # 31
  coordinates: [  0.6653744800000000,  0.9197384400000000,  0.0178637300000000 ]
  mass: 74.921600
- symbol: As # 32
  coordinates: [  0.8346255200000000,  0.5802615600000000,  0.0178637300000000 ]
  mass: 74.921600
- symbol: Sr # 33
  coordinates: [  0.4978321200000000,  0.1671397400000000,  0.7761237800000000 ]
  mass: 87.620000
- symbol: Sr # 34
  coordinates: [  0.0021678800000000,  0.3328602600000000,  0.7761237800000000 ]
  mass: 87.620000
- symbol: Sr # 35
  coordinates: [  0.2521678800000000,  0.4171397400000000,  0.5261237800000000 ]
  mass: 87.620000
- symbol: Sr # 36
  coordinates: [  0.2478321200000000,  0.0828602600000000,  0.5261237800000000 ]
  mass: 87.620000
- symbol: Sr # 37
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.9979794000000000 ]
  mass: 87.620000
- symbol: Sr # 38
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2479794000000000 ]
  mass: 87.620000
- symbol: Sr # 39
  coordinates: [  0.4978321200000000,  0.6671397400000000,  0.2761237800000000 ]
  mass: 87.620000
- symbol: Sr # 40
  coordinates: [  0.0021678800000000,  0.8328602600000000,  0.2761237800000000 ]
  mass: 87.620000
- symbol: Sr # 41
  coordinates: [  0.2521678800000000,  0.9171397400000000,  0.0261237800000000 ]
  mass: 87.620000
- symbol: Sr # 42
  coordinates: [  0.2478321200000000,  0.5828602600000000,  0.0261237800000000 ]
  mass: 87.620000
- symbol: Sr # 43
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.4979794000000000 ]
  mass: 87.620000
- symbol: Sr # 44
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7479794000000000 ]
  mass: 87.620000
- symbol: Sr # 45
  coordinates: [  0.9978321200000000,  0.1671397400000000,  0.2761237800000000 ]
  mass: 87.620000
- symbol: Sr # 46
  coordinates: [  0.5021678800000000,  0.3328602600000000,  0.2761237800000000 ]
  mass: 87.620000
- symbol: Sr # 47
  coordinates: [  0.7521678800000000,  0.4171397400000000,  0.0261237800000000 ]
  mass: 87.620000
- symbol: Sr # 48
  coordinates: [  0.7478321200000000,  0.0828602600000000,  0.0261237800000000 ]
  mass: 87.620000
- symbol: Sr # 49
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.4979794000000000 ]
  mass: 87.620000
- symbol: Sr # 50
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.7479794000000000 ]
  mass: 87.620000
- symbol: Sr # 51
  coordinates: [  0.9978321200000000,  0.6671397400000000,  0.7761237800000000 ]
  mass: 87.620000
- symbol: Sr # 52
  coordinates: [  0.5021678800000000,  0.8328602600000000,  0.7761237800000000 ]
  mass: 87.620000
- symbol: Sr # 53
  coordinates: [  0.7521678800000000,  0.9171397400000000,  0.5261237800000000 ]
  mass: 87.620000
- symbol: Sr # 54
  coordinates: [  0.7478321200000000,  0.5828602600000000,  0.5261237800000000 ]
  mass: 87.620000
- symbol: Sr # 55
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.9979794000000000 ]
  mass: 87.620000
- symbol: Sr # 56
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2479794000000000 ]
  mass: 87.620000
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
- 23
- 24
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56

Citation

The initial crystal structure used to perform phonon calculation is obtained from the Materials Project. The phonon band structure paths are determined using SeeK-path. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at References and citations.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.

license